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2-ethylhexyl 2-[[2-(2-ethylhexoxy)-2-oxoethyl]sulfanyl-dioctylstannyl]sulfanylacetate

2D structure
UUID 4f50a89f-4238-479e-9645-910c9832ea2b
Flow Object IDfo-e90f41c05809c2ed
Source EF 3.1
Context Environmental → Air → Unknown
CAS Numbers 15571-58-1
EC Numbers 239-622-4
prefLabel ⓘ
Language Value Provenance
en 2-ethylhexyl 2-[[2-(2-ethylhexoxy)-2-oxoethyl]sulfanyl-dioctylstannyl]sulfanylacetate
altLabel ⓘ
Language Value Provenance
en 17MOK
en 2-Ethylhexyl 10-ethyl-4,4-dioctyl-7-oxo-8-oxa-3,5-dithia-4-stannatetradecanoate
en 8-Oxa-3,5-dithia-4-stannatetradecanoic acid, 10-ethyl-4,4-dioctyl-7-oxo-, 2-ethylhexyl ester
en Acetic acid, [(dioctylstannylene)dithio]di-, bis(2-ethylhexyl) ester
en Advastab 17MOK
en Advastab 17MOL
en Bis(2-ethylhexyl thioglycolato)dioctyltin
en Bis(2-ethylhexyl) [(dioctylstannylene)dithio]diacetate
en CAT 214
en Di-n-octyltin bis(2-ethylhexylmercaptoacetate)
en Di-n-octyltin bis(2-ethylhexylthioglycolate)
en Dioctylltin bis(2-ethylhexylmercaptoacetate)
en Dioctyltin bis(2-ethylhexyl thioglycolate)
en KS 2000A10
en Reatinor 847
en Thermolite 895
en Tin, bis[(carboxymethyl)thio]dioctyl-, bis(2-ethylhexyl) ester
References
Shared Properties
Predicate Value
InChIKey VXGIVDFKZKMKQO-UHFFFAOYSA-L
InChI InChI=1S/2C10H20O2S.2C8H17.Sn/c2*1-3-5-6-9(4-2)7-12-10(11)8-13;2*1-3-5-7-8-6-4-2;/h2*9,13H,3-8H2,1-2H3;2*1,3-8H2,2H3;/q;;;;+2/p-2
IUPAC name 2-[[[[2-(2-ethylhexoxy)-2-keto-ethyl]thio]-dioctyl-stannyl]thio]acetic acid 2-ethylhexyl ester, 2-[[[[2-(2-ethylhexoxy)-2-oxoethyl]thio]-dioctylstannyl]thio]acetic acid 2-ethylhexyl ester, 2-ethylhexyl 2-[[2-(2-ethylhexoxy)-2-oxidanylidene-ethyl]sulfanyl-dioctyl-stannyl]sulfanylethanoate, 2-ethylhexyl 2-[[2-(2-ethylhexoxy)-2-oxo-ethyl]sulfanyl-dioctyl-stannyl]sulfanylacetate, 2-ethylhexyl 2-[[2-(2-ethylhexoxy)-2-oxoethyl]sulfanyl-dioctylstannyl]sulfanylacetate, dioctyltin(2+);bis(2-(2-ethylhexoxy)-2-keto-ethanethiolate), dioctyltin(2+);bis(2-(2-ethylhexoxy)-2-oxidanylidene-ethanethiolate), dioctyltin(2+);bis(2-(2-ethylhexoxy)-2-oxo-ethanethiolate), dioctyltin(2+);bis(2-(2-ethylhexoxy)-2-oxoethanethiolate)
Molecular formula C36H72O4S2Sn
Molecular mass 751.813
Monoisotopic mass 752.389397
SMILES CCCCC(CC)COC(=O)C[S-].CCCCC(CC)COC(=O)C[S-].CCCCCCC[CH2][Sn+2][CH2]CCCCCCC, CCCCCCCC[Sn+2]CCCCCCCC.CCCCC(CC)COC(=O)C[S-].CCCCC(CC)COC(=O)C[S-], CCCCCCCC[Sn](CCCCCCCC)(SCC(=O)OCC(CC)CCCC)SCC(=O)OCC(CC)CCCC, CCCCCCC[CH2].CCCCCCC[CH2].CCCCC(CC)COC(=O)C[S-].CCCCC(CC)COC(=O)C[S-].[Sn+2]

Source List References

List Version Source Flow UUID Source Flow Name
EF 3.1 4f50a89f-4238-479e-9645-910c9832ea2b 8-oxa-3,5-dithia-4-stannatetradecanoic acid, 10-ethyl-4,4-dioctyl-7-oxo-, 2-ethylhexyl ester

Concept Associations

Source List Source Flow Source Context Unit Match Type Conversion Provenance
EF 3.1 8-oxa-3,5-dithia-4-stannatetradecanoic acid, 10-ethyl-4,4-dioctyl-7-oxo-, 2-ethylhexyl ester Emissions/Emissions to air/Emissions to air, indoor kg exactMatch —

Consolidated Field Provenance

0 total PROV activity record(s) for this flow.

Field Change Count Latest Time Transformers Latest Comment
altLabel 2 — consensus_match group_key=8-oxa-3,5-dithia-4-stannatetradecanoicacid,10-ethyl-4,4-dioctyl-7-oxo-,2-ethylhexylester||dimension=Environmental > media=Water > water_body=Unknown; cas=15571-58-1; added Common Chemistry CAS names as altLabel: 17MOK, 2-Ethylhexyl 10-ethyl-4,4-dioctyl-7-oxo-8-oxa-3,5-dithia-4-stannatetradecanoate, 8-Oxa-3,5-dithia-4-stannatetradecanoic acid, 10-ethyl-4,4-dioctyl-7-oxo-, 2-ethylhexyl ester, Acetic acid, [(dioctylstannylene)dithio]di-, bis(2-ethylhexyl) ester, Advastab 17MOK, Advastab 17MOL, Bis(2-ethylhexyl thioglycolato)dioctyltin, Bis(2-ethylhexyl) [(dioctylstannylene)dithio]diacetate, CAT 214, Di-n-octyltin bis(2-ethylhexylmercaptoacetate), Di-n-octyltin bis(2-ethylhexylthioglycolate), Dioctylltin bis(2-ethylhexylmercaptoacetate), Dioctyltin bis(2-ethylhexyl thioglycolate), KS 2000A10, Reatinor 847, Thermolite 895, Tin, bis[(carboxymethyl)thio]dioctyl-, bis(2-ethylhexyl) ester; object_uuid=fo-e90f41c05809c2ed
cas_match_labels 1 — consensus_match group_key=8-oxa-3,5-dithia-4-stannatetradecanoicacid,10-ethyl-4,4-dioctyl-7-oxo-,2-ethylhexylester||dimension=Environmental > media=Water > water_body=Unknown; group_sources=['ec_inventory']; cas_sources={'15571-58-1': ['ec_inventory']}; assigned CAS labels from group consensus; object_uuid=fo-e90f41c05809c2ed: {'15571-58-1': 'exactMatch'}
prefLabel 1 — consensus_match group_key=8-oxa-3,5-dithia-4-stannatetradecanoicacid,10-ethyl-4,4-dioctyl-7-oxo-,2-ethylhexylester||dimension=Environmental > media=Water > water_body=Unknown; cas=15571-58-1; set prefLabel for unique CAS in context using entropy rule; selected=pubchem; current_entropy=4.1590; pubchem_entropy=3.7464; current_score=4.8790; pubchem_score=4.4564; score_improvement=0.4226; threshold=0.400; min_margin=0.400; object_uuid=fo-e90f41c05809c2ed

Context Attributes

AttributeValue
dimensionEnvironmental
mediaAir
indoorUnknown

Consensus Changes

Field Old Value New Value Comment
prefLabel [{'@value': '8-oxa-3,5-dithia-4-stannatetradecanoic Acid, 10-ethyl-4,4-dioctyl-7-oxo-, 2-ethylhexyl Ester', '@language': 'en', 'source': {'prov:wasGeneratedBy': 'bootstrap_labels', 'prov:wasAttributedTo': 'consensus-flow-list', 'prov:hadPrimarySource': ['EF 3.1'], 'prov:wasDerivedFrom': 'legacy name field'}}] [{'@value': '2-ethylhexyl 2-[[2-(2-ethylhexoxy)-2-oxoethyl]sulfanyl-dioctylstannyl]sulfanylacetate', '@language': 'en', 'source': {'prov:wasGeneratedBy': 'consensus_match', 'prov:wasAttributedTo': 'consensus-flow-list', 'prov:hadPrimarySource': ['CAS:15571-58-1', 'name:2-ethylhexyl 2-[[2-(2-ethylhexoxy)-2-oxoethyl]sulfanyl-dioctylstannyl]sulfanylacetate', 'https://pubchem.ncbi.nlm.nih.gov/compound/9576033'], 'prov:wasDerivedFrom': 'pubchem preferred label selection'}}] group_key=8-oxa-3,5-dithia-4-stannatetradecanoicacid,10-ethyl-4,4-dioctyl-7-oxo-,2-ethylhexylester||dimension=Environmental > media=Water > water_body=Unknown; cas=15571-58-1; set prefLabel for unique CAS in context using entropy rule; selected=pubchem; current_entropy=4.1590; pubchem_entropy=3.7464; current_score=4.8790; pubchem_score=4.4564; score_improvement=0.4226; threshold=0.400; min_margin=0.400; object_uuid=fo-e90f41c05809c2ed
altLabel None [{'@value': '8-oxa-3,5-dithia-4-stannatetradecanoic Acid, 10-ethyl-4,4-dioctyl-7-oxo-, 2-ethylhexyl Ester', '@language': 'en', 'source': {'prov:wasGeneratedBy': 'consensus_match', 'prov:wasAttributedTo': 'consensus-flow-list', 'prov:hadPrimarySource': ['EF 3.1'], 'prov:wasDerivedFrom': 'original EF name retained as altLabel'}}] group_key=8-oxa-3,5-dithia-4-stannatetradecanoicacid,10-ethyl-4,4-dioctyl-7-oxo-,2-ethylhexylester||dimension=Environmental > media=Water > water_body=Unknown; cas=15571-58-1; added current EF name as altLabel when prefLabel differs; object_uuid=fo-e90f41c05809c2ed
altLabel [{'@value': '8-oxa-3,5-dithia-4-stannatetradecanoic Acid, 10-ethyl-4,4-dioctyl-7-oxo-, 2-ethylhexyl Ester', '@language': 'en', 'source': {'prov:wasGeneratedBy': 'consensus_match', 'prov:wasAttributedTo': 'consensus-flow-list', 'prov:hadPrimarySource': ['EF 3.1'], 'prov:wasDerivedFrom': 'original EF name retained as altLabel'}}] [{'@value': '17MOK', '@language': 'en', 'source': {'prov:wasGeneratedBy': 'consensus_match', 'prov:wasAttributedTo': 'consensus-flow-list', 'prov:hadPrimarySource': ['CAS:15571-58-1', 'https://commonchemistry.cas.org/detail?cas_rn=15571-58-1'], 'prov:wasDerivedFrom': 'common chemistry CAS lookup'}}, {'@value': '2-Ethylhexyl 10-ethyl-4,4-dioctyl-7-oxo-8-oxa-3,5-dithia-4-stannatetradecanoate', '@language': 'en', 'source': {'prov:wasGeneratedBy': 'consensus_match', 'prov:wasAttributedTo': 'consensus-flow-list', 'prov:hadPrimarySource': ['CAS:15571-58-1', 'https://commonchemistry.cas.org/detail?cas_rn=15571-58-1'], 'prov:wasDerivedFrom': 'common chemistry CAS lookup'}}, {'@value': '8-Oxa-3,5-dithia-4-stannatetradecanoic acid, 10-ethyl-4,4-dioctyl-7-oxo-, 2-ethylhexyl ester', '@language': 'en', 'source': {'prov:wasGeneratedBy': 'consensus_match', 'prov:wasAttributedTo': 'consensus-flow-list', 'prov:hadPrimarySource': ['CAS:15571-58-1', 'https://commonchemistry.cas.org/detail?cas_rn=15571-58-1'], 'prov:wasDerivedFrom': 'common chemistry CAS lookup'}}, {'@value': 'Acetic acid, [(dioctylstannylene)dithio]di-, bis(2-ethylhexyl) ester', '@language': 'en', 'source': {'prov:wasGeneratedBy': 'consensus_match', 'prov:wasAttributedTo': 'consensus-flow-list', 'prov:hadPrimarySource': ['CAS:15571-58-1', 'https://commonchemistry.cas.org/detail?cas_rn=15571-58-1'], 'prov:wasDerivedFrom': 'common chemistry CAS lookup'}}, {'@value': 'Advastab 17MOK', '@language': 'en', 'source': {'prov:wasGeneratedBy': 'consensus_match', 'prov:wasAttributedTo': 'consensus-flow-list', 'prov:hadPrimarySource': ['CAS:15571-58-1', 'https://commonchemistry.cas.org/detail?cas_rn=15571-58-1'], 'prov:wasDerivedFrom': 'common chemistry CAS lookup'}}, {'@value': 'Advastab 17MOL', '@language': 'en', 'source': {'prov:wasGeneratedBy': 'consensus_match', 'prov:wasAttributedTo': 'consensus-flow-list', 'prov:hadPrimarySource': ['CAS:15571-58-1', 'https://commonchemistry.cas.org/detail?cas_rn=15571-58-1'], 'prov:wasDerivedFrom': 'common chemistry CAS lookup'}}, {'@value': 'Bis(2-ethylhexyl thioglycolato)dioctyltin', '@language': 'en', 'source': {'prov:wasGeneratedBy': 'consensus_match', 'prov:wasAttributedTo': 'consensus-flow-list', 'prov:hadPrimarySource': ['CAS:15571-58-1', 'https://commonchemistry.cas.org/detail?cas_rn=15571-58-1'], 'prov:wasDerivedFrom': 'common chemistry CAS lookup'}}, {'@value': 'Bis(2-ethylhexyl) [(dioctylstannylene)dithio]diacetate', '@language': 'en', 'source': {'prov:wasGeneratedBy': 'consensus_match', 'prov:wasAttributedTo': 'consensus-flow-list', 'prov:hadPrimarySource': ['CAS:15571-58-1', 'https://commonchemistry.cas.org/detail?cas_rn=15571-58-1'], 'prov:wasDerivedFrom': 'common chemistry CAS lookup'}}, {'@value': 'CAT 214', '@language': 'en', 'source': {'prov:wasGeneratedBy': 'consensus_match', 'prov:wasAttributedTo': 'consensus-flow-list', 'prov:hadPrimarySource': ['CAS:15571-58-1', 'https://commonchemistry.cas.org/detail?cas_rn=15571-58-1'], 'prov:wasDerivedFrom': 'common chemistry CAS lookup'}}, {'@value': 'Di-n-octyltin bis(2-ethylhexylmercaptoacetate)', '@language': 'en', 'source': {'prov:wasGeneratedBy': 'consensus_match', 'prov:wasAttributedTo': 'consensus-flow-list', 'prov:hadPrimarySource': ['CAS:15571-58-1', 'https://commonchemistry.cas.org/detail?cas_rn=15571-58-1'], 'prov:wasDerivedFrom': 'common chemistry CAS lookup'}}, {'@value': 'Di-n-octyltin bis(2-ethylhexylthioglycolate)', '@language': 'en', 'source': {'prov:wasGeneratedBy': 'consensus_match', 'prov:wasAttributedTo': 'consensus-flow-list', 'prov:hadPrimarySource': ['CAS:15571-58-1', 'https://commonchemistry.cas.org/detail?cas_rn=15571-58-1'], 'prov:wasDerivedFrom': 'common chemistry CAS lookup'}}, {'@value': 'Dioctylltin bis(2-ethylhexylmercaptoacetate)', '@language': 'en', 'source': {'prov:wasGeneratedBy': 'consensus_match', 'prov:wasAttributedTo': 'consensus-flow-list', 'prov:hadPrimarySource': ['CAS:15571-58-1', 'https://commonchemistry.cas.org/detail?cas_rn=15571-58-1'], 'prov:wasDerivedFrom': 'common chemistry CAS lookup'}}, {'@value': 'Dioctyltin bis(2-ethylhexyl thioglycolate)', '@language': 'en', 'source': {'prov:wasGeneratedBy': 'consensus_match', 'prov:wasAttributedTo': 'consensus-flow-list', 'prov:hadPrimarySource': ['CAS:15571-58-1', 'https://commonchemistry.cas.org/detail?cas_rn=15571-58-1'], 'prov:wasDerivedFrom': 'common chemistry CAS lookup'}}, {'@value': 'KS 2000A10', '@language': 'en', 'source': {'prov:wasGeneratedBy': 'consensus_match', 'prov:wasAttributedTo': 'consensus-flow-list', 'prov:hadPrimarySource': ['CAS:15571-58-1', 'https://commonchemistry.cas.org/detail?cas_rn=15571-58-1'], 'prov:wasDerivedFrom': 'common chemistry CAS lookup'}}, {'@value': 'Reatinor 847', '@language': 'en', 'source': {'prov:wasGeneratedBy': 'consensus_match', 'prov:wasAttributedTo': 'consensus-flow-list', 'prov:hadPrimarySource': ['CAS:15571-58-1', 'https://commonchemistry.cas.org/detail?cas_rn=15571-58-1'], 'prov:wasDerivedFrom': 'common chemistry CAS lookup'}}, {'@value': 'Thermolite 895', '@language': 'en', 'source': {'prov:wasGeneratedBy': 'consensus_match', 'prov:wasAttributedTo': 'consensus-flow-list', 'prov:hadPrimarySource': ['CAS:15571-58-1', 'https://commonchemistry.cas.org/detail?cas_rn=15571-58-1'], 'prov:wasDerivedFrom': 'common chemistry CAS lookup'}}, {'@value': 'Tin, bis[(carboxymethyl)thio]dioctyl-, bis(2-ethylhexyl) ester', '@language': 'en', 'source': {'prov:wasGeneratedBy': 'consensus_match', 'prov:wasAttributedTo': 'consensus-flow-list', 'prov:hadPrimarySource': ['CAS:15571-58-1', 'https://commonchemistry.cas.org/detail?cas_rn=15571-58-1'], 'prov:wasDerivedFrom': 'common chemistry CAS lookup'}}] group_key=8-oxa-3,5-dithia-4-stannatetradecanoicacid,10-ethyl-4,4-dioctyl-7-oxo-,2-ethylhexylester||dimension=Environmental > media=Water > water_body=Unknown; cas=15571-58-1; added Common Chemistry CAS names as altLabel: 17MOK, 2-Ethylhexyl 10-ethyl-4,4-dioctyl-7-oxo-8-oxa-3,5-dithia-4-stannatetradecanoate, 8-Oxa-3,5-dithia-4-stannatetradecanoic acid, 10-ethyl-4,4-dioctyl-7-oxo-, 2-ethylhexyl ester, Acetic acid, [(dioctylstannylene)dithio]di-, bis(2-ethylhexyl) ester, Advastab 17MOK, Advastab 17MOL, Bis(2-ethylhexyl thioglycolato)dioctyltin, Bis(2-ethylhexyl) [(dioctylstannylene)dithio]diacetate, CAT 214, Di-n-octyltin bis(2-ethylhexylmercaptoacetate), Di-n-octyltin bis(2-ethylhexylthioglycolate), Dioctylltin bis(2-ethylhexylmercaptoacetate), Dioctyltin bis(2-ethylhexyl thioglycolate), KS 2000A10, Reatinor 847, Thermolite 895, Tin, bis[(carboxymethyl)thio]dioctyl-, bis(2-ethylhexyl) ester; object_uuid=fo-e90f41c05809c2ed
cas_match_labels None {'15571-58-1': 'exactMatch'} group_key=8-oxa-3,5-dithia-4-stannatetradecanoicacid,10-ethyl-4,4-dioctyl-7-oxo-,2-ethylhexylester||dimension=Environmental > media=Water > water_body=Unknown; group_sources=['ec_inventory']; cas_sources={'15571-58-1': ['ec_inventory']}; assigned CAS labels from group consensus; object_uuid=fo-e90f41c05809c2ed: {'15571-58-1': 'exactMatch'}

PROV-O Consensus Activity Trail

No PROV-O consensus activities found for this flow.

Full Flow JSON

{
  "uuid": "4f50a89f-4238-479e-9645-910c9832ea2b",
  "name": null,
  "cas_numbers": [
    "15571-58-1"
  ],
  "ec_numbers": [
    "239-622-4"
  ],
  "context": {
    "dimension": "Environmental",
    "media": "Air",
    "indoor": "Unknown"
  },
  "general_comment": null,
  "synonyms": [],
  "unit": "kg",
  "lcia_methods": [
    {
      "method_uuid": "05316e7a-b254-4bea-9cf0-6bf33eb5c630",
      "name": "Ecotoxicity, freshwater",
      "methodology": "Environmental Footprint",
      "impact_category": "Aquatic eco-toxicity",
      "impact_indicator": "Comparative Toxic Unit for ecosystems (CTUe) ",
      "characterization_factor": 0.54165
    },
    {
      "method_uuid": "7cfdcfcf-b222-4b26-888a-a55f9fbf7ac8",
      "name": "Human toxicity, non-cancer",
      "methodology": "Environmental Footprint",
      "impact_category": "Non-cancer human health effects",
      "impact_indicator": "Comparative Toxic Unit for human (CTUh)",
      "characterization_factor": 0.01135
    },
    {
      "method_uuid": "8c3141e9-1f15-43b5-bff2-182e49893a46",
      "name": "Human toxicity, non-cancer_organics",
      "methodology": "Environmental Footprint",
      "impact_category": "Non-cancer human health effects",
      "impact_indicator": "Comparative Toxic Unit for human (CTUh)",
      "characterization_factor": 0.01135
    },
    {
      "method_uuid": "fd530f00-9325-424a-92ef-aaac67922fd9",
      "name": "Ecotoxicity, freshwater_organics",
      "methodology": "Environmental Footprint",
      "impact_category": "Aquatic eco-toxicity",
      "impact_indicator": "Comparative Toxic Unit for ecosystems (CTUe) ",
      "characterization_factor": 0.54165
    }
  ],
  "source": "EF 3.1",
  "identifier": "4f50a89f-4238-479e-9645-910c9832ea2b",
  "input_datasets": [
    "EF 3.1"
  ],
  "source_refs": [
    {
      "list_name": "EF",
      "list_version": "3.1",
      "source_flow_uuid": "4f50a89f-4238-479e-9645-910c9832ea2b",
      "source_flow_name": "8-oxa-3,5-dithia-4-stannatetradecanoic acid, 10-ethyl-4,4-dioctyl-7-oxo-,  2-ethylhexyl ester",
      "source_metadata": {
        "input_file": "/home/cmutel/.local/share/consensus-flow-list/ef-31-flows.json",
        "input_dataset": "EF 3.1",
        "original_context": [
          "Emissions",
          "Emissions to air",
          "Emissions to air, indoor"
        ]
      }
    }
  ],
  "prefLabel": [
    {
      "@value": "2-ethylhexyl 2-[[2-(2-ethylhexoxy)-2-oxoethyl]sulfanyl-dioctylstannyl]sulfanylacetate",
      "@language": "en",
      "source": {
        "prov:wasGeneratedBy": "consensus_match",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CAS:15571-58-1",
          "name:2-ethylhexyl 2-[[2-(2-ethylhexoxy)-2-oxoethyl]sulfanyl-dioctylstannyl]sulfanylacetate",
          "https://pubchem.ncbi.nlm.nih.gov/compound/9576033"
        ],
        "prov:wasDerivedFrom": "pubchem preferred label selection"
      }
    }
  ],
  "_sources": {
    "prefLabel": "consensus_match",
    "name": "bootstrap_labels",
    "synonyms": "bootstrap_labels",
    "context": "default_context_mapping",
    "context_iri": "default_context_mapping",
    "unit_iri": "unit_normalization",
    "properties": "rdkit_post_consensus",
    "skos:definition": "enrich_references",
    "references": "enrich_references",
    "altLabel": "consensus_match",
    "cas_match_labels": "consensus_match"
  },
  "context_iri": "https://vocab.brightway.one/flow-contexts/envi-air-indr-unkn",
  "unit_iri": "https://vocab.brightway.one/units/unit/KiloGM",
  "properties": {
    "https://w3id.org/chemrof/molecular_formula": {
      "@id": "https://w3id.org/chemrof/molecular_formula",
      "@value": [
        "C36H72O4S2Sn"
      ],
      "rdfs:label": "Molecular formula",
      "provenance": [
        {
          "prov:wasGeneratedBy": "enrich_references.pubchem_semantic",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
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            "CID:102059829"
          ],
          "prov:wasDerivedFrom": "pubchem.props.Molecular Formula"
        },
        {
          "prov:wasGeneratedBy": "rdkit_post_consensus",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "CCCCC(CC)COC(=O)C[S-].CCCCC(CC)COC(=O)C[S-].CCCCCCC[CH2][Sn+2][CH2]CCCCCCC"
          ]
        }
      ]
    },
    "https://w3id.org/chemrof/inchi2d_key_string": {
      "@id": "https://w3id.org/chemrof/inchi2d_key_string",
      "@value": [
        "VXGIVDFKZKMKQO-UHFFFAOYSA-L"
      ],
      "rdfs:label": "InChIKey",
      "provenance": [
        {
          "prov:wasGeneratedBy": "enrich_references.pubchem_semantic",
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          "prov:hadPrimarySource": [
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          ],
          "prov:wasDerivedFrom": "pubchem.props.InChIKey"
        },
        {
          "prov:wasGeneratedBy": "rdkit_post_consensus",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "CCCCC(CC)COC(=O)C[S-].CCCCC(CC)COC(=O)C[S-].CCCCCCC[CH2][Sn+2][CH2]CCCCCCC"
          ]
        }
      ]
    },
    "https://w3id.org/chemrof/smiles_string": {
      "@id": "https://w3id.org/chemrof/smiles_string",
      "@value": [
        "CCCCC(CC)COC(=O)C[S-].CCCCC(CC)COC(=O)C[S-].CCCCCCC[CH2][Sn+2][CH2]CCCCCCC",
        "CCCCCCCC[Sn+2]CCCCCCCC.CCCCC(CC)COC(=O)C[S-].CCCCC(CC)COC(=O)C[S-]",
        "CCCCCCCC[Sn](CCCCCCCC)(SCC(=O)OCC(CC)CCCC)SCC(=O)OCC(CC)CCCC",
        "CCCCCCC[CH2].CCCCCCC[CH2].CCCCC(CC)COC(=O)C[S-].CCCCC(CC)COC(=O)C[S-].[Sn+2]"
      ],
      "rdfs:label": "SMILES",
      "provenance": [
        {
          "prov:wasGeneratedBy": "enrich_references.pubchem_semantic",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
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          ],
          "prov:wasDerivedFrom": "pubchem.props.SMILES"
        },
        {
          "prov:wasGeneratedBy": "rdkit_pre_consensus",
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